Compound Detail

CHEMBL4447609

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COc1c(-c2cc(O)c3c(c2)C=CC(C)(C)O3)oc2c3c(cc(O)c2c1=O)OC(C)(C)[C@@H](O)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4447609
Phase	Preclinical
Structure Type	MOL
InChI Key	LPUSUEVOHXLGEL-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.5

MW (Da)

4.14

ALogP

HBA

HBD

118.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.37	5.37	4260.0	1
A549 CHEMBL392	IC50	5.27	5.27	5390.0	1
MCF7 CHEMBL387	IC50	5.16	5.16	6980.0	1
U-251 CHEMBL615022	IC50	4.92	4.92	11990.0	1
Bcap37 CHEMBL613842	IC50	4.68	4.68	20820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	4260.0	nM	5.37	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incu...	27400887
A549	IC50	=	5390.0	nM	5.27	Cytotoxicity against human A549 cells assessed as reduction in cell growth incub...	27400887
MCF7	IC50	=	6980.0	nM	5.16	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub...	27400887
U-251	IC50	=	11990.0	nM	4.92	Cytotoxicity against human U251 cells assessed as reduction in cell growth incub...	27400887
Bcap37	IC50	=	20820.0	nM	4.68	Cytotoxicity against human Bcap37 cells assessed as reduction in cell growth inc...	27400887

PubMed	DOI	Target Context	# Activities
27400887	10.1016/j.bmcl.2016.07.002	HepG2	4
27400887	10.1016/j.bmcl.2016.07.002	Bcap37	1
27400887	10.1016/j.bmcl.2016.07.002	MCF7	1
27400887	10.1016/j.bmcl.2016.07.002	A549	1
27400887	10.1016/j.bmcl.2016.07.002	U-251	1

Data from ChEMBL 36 via Core Engine